Receptor
PDB id Resolution Class Description Source Keywords
5VOP 2.1 Å NON-ENZYME: BINDING METHIONINE SYNTHASE FOLATE-BINDING DOMAIN FROM THERMUS THERM HB8 NATIVE THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) METHYLTRANSFERASE PTERIN BINDING B12 BINDING OXIDOREDUCTATRANSFERASE
Ref.: THE FOLATE-BINDING MODULE OF THERMUS THERMOPHILUS COBALAMIN-DEPENDENT METHIONINE SYNTHASE DISPLAYS A VARIATION OF THE CLASSICAL TIM BARREL: A TIM BARREL `TWIST'. ACTA CRYSTALLOGR D STRUCT V. 74 41 2018 BIOL
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FLC A:3004;
Invalid;
none;
submit data
189.1 C6 H5 O7 C(C(=...
NA B:3002;
A:3005;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
C2F A:3001;
B:3001;
Valid;
Valid;
none;
none;
submit data
459.456 C20 H25 N7 O6 C[N@@...
GOL A:3002;
A:3006;
A:3003;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VOP 2.1 Å NON-ENZYME: BINDING METHIONINE SYNTHASE FOLATE-BINDING DOMAIN FROM THERMUS THERM HB8 NATIVE THERMUS THERMOPHILUS (STRAIN HB8 / ATCDSM 579) METHYLTRANSFERASE PTERIN BINDING B12 BINDING OXIDOREDUCTATRANSFERASE
Ref.: THE FOLATE-BINDING MODULE OF THERMUS THERMOPHILUS COBALAMIN-DEPENDENT METHIONINE SYNTHASE DISPLAYS A VARIATION OF THE CLASSICAL TIM BARREL: A TIM BARREL `TWIST'. ACTA CRYSTALLOGR D STRUCT V. 74 41 2018 BIOL
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 5VOO - C2F C20 H25 N7 O6 C[N@@]1[C@....
2 5VOP - C2F C20 H25 N7 O6 C[N@@]1[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5VOO - C2F C20 H25 N7 O6 C[N@@]1[C@....
2 5VOP - C2F C20 H25 N7 O6 C[N@@]1[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 5VOO - C2F C20 H25 N7 O6 C[N@@]1[C@....
2 5VOP - C2F C20 H25 N7 O6 C[N@@]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C2F; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 C2F 1 1
2 FFO 0.739583 0.957747
3 TLL 0.635514 0.972603
4 1YJ 0.623762 0.887324
5 THG 0.623762 0.887324
6 THH 0.571429 0.84
7 MEF 0.555556 0.848101
8 FON 0.550459 0.957747
9 THF 0.509091 0.905405
10 1YA 0.486726 0.929577
11 FGD 0.476636 0.753425
12 9L9 0.460784 0.819444
13 3TZ 0.456897 0.696203
14 DHF 0.454545 0.887324
15 GHC 0.446429 0.658537
16 DZF 0.446429 0.756757
17 29C 0.444444 0.75
18 29D 0.444444 0.75
19 28Z 0.444444 0.75
20 83A 0.442478 0.74026
21 GUE 0.435897 0.881579
22 GHW 0.428571 0.666667
23 FOL 0.421053 0.77027
24 MHF 0.420168 0.848101
25 LYA 0.414414 0.701299
26 NHS 0.40708 0.712329
27 DDF 0.405172 0.813333
28 21V 0.405172 0.813333
29 TMF 0.403361 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: C2F; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VOP; Ligand: C2F; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5vop.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2YCJ C2F 45.3875
2 2E7F C2F 46.5649
3 2E7F C2F 46.5649
Pocket No.: 2; Query (leader) PDB : 5VOP; Ligand: C2F; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 5vop.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2YCJ C2F 45.3875
2 2E7F C2F 46.5649
3 2E7F C2F 46.5649
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